3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 757824
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(ccc(c2)C)O)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)O
• InChI: InChI=1S/C21H22N4O3/c1-14-7-8-18(26)17(13-14)20(27)24-11-9-15(10-12-24)19-22-23-21(28)25(19)16-5-3-2-4-6-16/h2-8,13,15,26H,9-12H2,1H3,(H,23,28)
• InChIKey: VUXXMOAVAXOQNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2-hydroxy-5-methylbenzoyl)piperidin-4-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(2-hydroxy-5-methylbenzoyl)piperidin-4-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.497967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7488956
• LogD (pH = 7.4): 3.716216
• Log P: 3.7493267
• 摩尔折射率: 105.53 cm^3
• 极化性: 39.629257 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.35
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3